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Hf2AlFe2

Alexandria ALEX

Alex-ID: agm002956005 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Hf2AlFe2
Alex-ID
agm002956005
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
159.25
ų
Cell a
6.3182
Å
Cell b
6.3182
Å
Cell c
3.9894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2AlFe2
Hf
4.00 · 40.0%
Fe
4.00 · 40.0%
Al
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-0.2802
eV/atom
Corrected total energy
-83.9572
eV
Raw total energy
-83.9572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8945
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2_611_spg127

Decomposition

Hf6Al2Fe HfAl Hf2AlFe3

Computed at

2023-03-24 04:48:43.640212

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002956005).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm002956005
data_agm002956005
_cell_length_a     6.31816
_cell_length_b     6.31816
_cell_length_c     3.98939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.25264
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Hf1 Hf 0.18534 0.68534 0.50000 1.00000
  Hf2 Hf 0.68534 0.81466 0.50000 1.00000
  Hf3 Hf 0.81466 0.31466 0.50000 1.00000
  Hf4 Hf 0.31466 0.18534 0.50000 1.00000
  Fe1 Fe 0.38137 0.88137 0.00000 1.00000
  Fe2 Fe 0.88137 0.61863 0.00000 1.00000
  Fe3 Fe 0.61863 0.11863 0.00000 1.00000
  Fe4 Fe 0.11863 0.38137 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
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